(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

C18H22FN2O7P — CID 142624421

IUPAC(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cc(C)cc(COP(=O)(O)OC[C@@H]2CC[C@H](n3cc(F)c(=O)[nH]c3=O)O2)c1
InChIInChI=1S/C18H22FN2O7P/c1-11-5-12(2)7-13(6-11)9-26-29(24,25)27-10-14-3-4-16(28-14)21-8-15(19)17(22)20-18(21)23/h5-8,14,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,20,22,23)/t14-,16+/m0/s1
InChIKeyZIXZOWSHSNXUFI-GOEBONIOSA-N
MW428.35 g/mol
LogP2.30
Rot. Bonds7

About (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate

(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (PubChem CID 142624421) has the molecular formula C18H22FN2O7P and a molecular weight of 428.35 g/mol. Its IUPAC name is (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

Compound Name(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
PubChem CID142624421
Molecular FormulaC18H22FN2O7P
Molecular Weight428.35 g/mol
Exact Mass428.11
IUPAC Name(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
SMILESCc1cc(C)cc(COP(=O)(O)OC[C@@H]2CC[C@H](n3cc(F)c(=O)[nH]c3=O)O2)c1
InChIInChI=1S/C18H22FN2O7P/c1-11-5-12(2)7-13(6-11)9-26-29(24,25)27-10-14-3-4-16(28-14)21-8-15(19)17(22)20-18(21)23/h5-8,14,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,20,22,23)/t14-,16+/m0/s1
InChIKeyZIXZOWSHSNXUFI-GOEBONIOSA-N
XLogP2.30
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (4-fluorophenyl)methyl hydrogen phosphate;molecular hydrogen
CID 142624427
[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl (2,4,5-trifluorophenyl)methyl hydrogen phosphate
CID 142624414
[[(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(methoxy)phosphoryl] hydrogen phosphate
CID 130458206
butyl [(2S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 172568202
[(2R,5S)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl dihydrogen phosphate
CID 6993211
methyl-[[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinic acid
CID 53436996
5-fluoro-1-[5-[[hydroxy-[[(2R,3R,5R)-3-hydroxy-5-(methylamino)oxolan-2-yl]methoxy]phosphinothioyl]oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione
CID 174318070
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl propyl hydrogen phosphite
CID 139341090
1-(5-ethyloxolan-2-yl)-5-fluoropyrimidine-2,4-dione
CID 142167597
[5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl 2-aminoacetate
CID 153342279
[5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl phosphate
CID 4319719
1-[(2R,5S)-5-[[hydroxy(oxido)phosphinothioyl]oxymethyl]oxolan-2-yl]-5-methylpyrimidine-2,4-dione
CID 164835448

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The IUPAC name of (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate (CID 142624421) is (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate.
What is the SMILES notation for (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The canonical SMILES for (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is Cc1cc(C)cc(COP(=O)(O)OC[C@@H]2CC[C@H](n3cc(F)c(=O)[nH]c3=O)O2)c1.
What is the InChIKey of (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
The InChIKey is ZIXZOWSHSNXUFI-GOEBONIOSA-N. The full InChI is InChI=1S/C18H22FN2O7P/c1-11-5-12(2)7-13(6-11)9-26-29(24,25)27-10-14-3-4-16(28-14)21-8-15(19)17(22)20-18(21)23/h5-8,14,16H,3-4,9-10H2,1-2H3,(H,24,25)(H,20,22,23)/t14-,16+/m0/s1.
What are the key properties of (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate?
(3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 428.35 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylphenyl)methyl [(2S,5R)-5-(5-fluoro-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 142624421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).